N-(3-methylphenyl)-3-(1-{[4-(2-oxoimidazolidin-1-yl)phenyl]methyl}piperidin-4-yl)propanamide

• ChemBase ID: 351073
• Molecular Formular: C25H32N4O2
• Molecular Mass: 420.54718
• Monoisotopic Mass: 420.25252628
• SMILES: C1(=O)N(c2ccc(CN3CCC(CCC(=O)Nc4cc(ccc4)C)CC3)cc2)CCN1
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C25H32N4O2/c1-19-3-2-4-22(17-19)27-24(30)10-7-20-11-14-28(15-12-20)18-21-5-8-23(9-6-21)29-16-13-26-25(29)31/h2-6,8-9,17,20H,7,10-16,18H2,1H3,(H,26,31)(H,27,30)
• InChIKey: BXZXIBYILJSDCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylphenyl)-3-(1-{[4-(2-oxoimidazolidin-1-yl)phenyl]methyl}piperidin-4-yl)propanamide
• IUPAC Traditional name: N-(3-methylphenyl)-3-(1-{[4-(2-oxoimidazolidin-1-yl)phenyl]methyl}piperidin-4-yl)propanamide
• Synonyms: N-(3-methylphenyl)-3-{1-[4-(2-oxo-1-imidazolidinyl)benzyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.200467
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.15389109
• LogD (pH = 7.4): 1.7126119
• Log P: 3.3890288
• Molar Refractivity: 125.0605 cm^3
• Polarizability: 47.38035 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.19
• LOG S: -5.81
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 7